BMRB Entry 30763

Name: Solution NMR Structure of DE NOVO DESIGNED Rossmann 2x3 Fold Protein r2x3_168, Northeast Structural Genomics Consortium (NESG) Target OR386
Published: 2020-08-03

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PDB ID: 6xeh
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30763
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR Structure of DE NOVO DESIGNED Rossmann 2x3 Fold Protein r2x3_168, Northeast Structural Genomics Consortium (NESG) Target OR386

Deposition date:

2020-06-12

Original release date:

2020-08-03

Authors:

Liu, G.; Montelione, G.

Citation:

Citation: Koga, N.; Koga, R.; Liu, G.; Castellanos, J.; Montelione, G.; Baker, D.. "Role of backbone strain in de novo design of complex alpha/beta protein structures" Nat. Commun. 12, 3921-3921 (2021).
PubMed: 34168113

Assembly members:

Assembly members:
entity_1, polymer, 125 residues, 14535.344 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGKVVFLSDDQEIIEEVSKK AEEEGYDIQTSNDKKEIIDR LKRRNIDMIIVKTEDKESIS EIIKQVLDSGAKVLILSSDE NIIESIRKQYPKVETRRAQD KEEVKDAVEEFLKEGGSLEH HHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	539
15N chemical shifts	127
1H chemical shifts	886

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 125 residues - 14535.344 Da.

1

MET

GLY

LYS

VAL

PHE

LEU

SER

ASP

2

GLN

GLU

ILE

GLU

VAL

SER

LYS

3

ALA

GLU

GLY

TYR

ASP

ILE

GLN

THR

4

SER

ASN

ASP

LYS

GLU

ILE

ASP

ARG

5

LEU

LYS

ARG

ASN

ILE

ASP

MET

ILE

6

VAL

LYS

THR

GLU

ASP

LYS

GLU

SER

ILE

SER

7

GLU

ILE

LYS

GLN

VAL

LEU

ASP

SER

GLY

8

ALA

LYS

VAL

LEU

ILE

LEU

SER

ASP

GLU

9

ASN

ILE

GLU

SER

ILE

ARG

LYS

GLN

TYR

10

PRO

LYS

VAL

GLU

THR

ARG

ALA

GLN

ASP

11

LYS

GLU

VAL

LYS

ASP

ALA

VAL

GLU

12

PHE

LEU

LYS

GLU

GLY

SER

LEU

GLU

HIS

13

HIS

Samples:

sample_1: OR386, [U-13C; U-15N], 0.6 mM

sample_2: OR386, [U-10% 13C; U-100% 15N], 0.6 mM

sample_3: OR386, [U-10% 13C; U-100% 15N], 0.6 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D SIMUTANEOUS 1H, 15N, 13C NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_3	anisotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

ASDP, Huang, Montelione - structure calculation

AutoAssign, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

XEASY, Bartels et al. - peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Bruker AVANCE III 800 MHz
Bruker AVANCE 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks